USPEX 10.3 exit after Molcenters message

[carlo...@unito.it]

Dear all,

Whenever USPEX 10.3 has a problem in finding random structures a message like "Volume is icreased" or "Molcenters is increased by 1.015" or something similar, and the program exit.

I supposed that USPEX should not exit but restart with the modified %Latticevalue or %Molcenters values.

Furthermore, the following error appears:

Error using horzcat

Dimensions of matrices being concatenated are not consistent.

Error in Random_Init_310 (line 38)

Error in initialize_POP_STRUC_310 (line 28)

Error in Initialize (line 46)

Error in Start (line 46)

Error in USPEX (line 39)

MATLAB:catenate:dimensionMismatch

In USPEX 9,.4.4 everything seems to work properly.

Carlo

[Daniel Kozuch]

I am also seeing this issue. Additionally, is there someway to adjust the amount of time (100s) that USPEX waits before trying this adjustment?

[Minyan]

Hi Carlo,

I'm receiving the same error as you. And I've also read your other posts on molecular crystals. It seems that the only solution is to have a better initial guess for MolCenters, Latticevalues etc. Could you please give me some suggestions? Thanks!

Best,

Minyan

[Samuel Bertolini]

Dear Carlos,

Did you get this problem solved?

regards,

Samuel Bertolini

[Carlo Nervi]

I found that locale settings may alter the behavior of USPEX.

Try to set 

export LC_ALL=C.UTF-8

export LANG=C.UTF-8

in your .bashrc file

My feelings is that is some occasions (i.e. in the Italian locale settings) the decimal dot "." may be substituted with the comma "," with unpredictable results.

Carlo